Ca2Mg(Al4Ni)3
Alexandria ALEXAlex-ID: agm004502206 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_102_spg166
Ca(Al4Ni)2 Ca2(Al3Ni)3 Mg17Al12 CaAl2
2022-06-20 10:28:23.291167
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004502206).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm004502206
data_agm004502206
_cell_length_a 7.79198
_cell_length_b 7.79198
_cell_length_c 7.79198
_cell_angle_alpha 67.13284
_cell_angle_beta 67.13284
_cell_angle_gamma 67.13284
_cell_volume 385.60189
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.59044 0.59044 0.59044 1.00000
Ca2 Ca 0.40956 0.40956 0.40956 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.26441 0.26441 0.89144 1.00000
Al2 Al 0.85737 0.85737 0.40231 1.00000
Al3 Al 0.40231 0.85737 0.85737 1.00000
Al4 Al 0.89144 0.26441 0.26441 1.00000
Al5 Al 0.85737 0.40231 0.85737 1.00000
Al6 Al 0.26441 0.89144 0.26441 1.00000
Al7 Al 0.73559 0.73559 0.10856 1.00000
Al8 Al 0.14263 0.14263 0.59769 1.00000
Al9 Al 0.59769 0.14263 0.14263 1.00000
Al10 Al 0.10856 0.73559 0.73559 1.00000
Al11 Al 0.14263 0.59769 0.14263 1.00000
Al12 Al 0.73559 0.10856 0.73559 1.00000
Ni1 Ni 0.50000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.50000 0.00000 1.00000
Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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